MMsINC Database Search


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MMsINC code: MMs03711620

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C(C)C)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H21N3O2/c1-13(2)26-20-15(6-5-7-19(20)25-4)11-16(12-22)21-23-17-9-8-14(3)10-18(17)24-21/h5-11,13H,1-4H3,(H,23,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.821 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.49974	SlogP: 4.7313	Reactive groups: 0

Topological Properties
Globularity: 0.038054	Sterimol/B1: 3.51187	Sterimol/B2: 3.62921	Sterimol/B3: 5.24736
Sterimol/B4: 5.57643	Sterimol/L: 18.6408

Surface and Volume Properties
Accessible surface: 622.223	Positive charged surface: 399.731	Negative charged surface: 222.492	Volume: 347.25
Hydrophobic surface: 493.673	Hydrophilic surface: 128.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.